4-(acetyloxy)-2,5-bis[(triphenylmethoxy)methyl]-5-{[(2R,5R)-3,4,5-tris(acetyloxy)-6-[(triphenylmethoxy)methyl]oxan-2-yl]oxy}oxolan-3-yl acetate

• ChemBase ID: 183801
• Molecular Formular: C79H74O16
• Molecular Mass: 1279.42326
• Monoisotopic Mass: 1278.49768629
• SMILES: C1(C(C(C(O1)COC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(=O)C)OC(=O)C)(O[C@@H]1C(C([C@@H](C(O1)COC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(=O)C)OC(=O)C)OC(=O)C)COC(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: CC(=O)OC1C(OC(=O)C)[C@H](OC([C@H]1OC(=O)C)COC(c1ccccc1)(c1ccccc1)c1ccccc1)OC1(COC(c2ccccc2)(c2ccccc2)c2ccccc2)OC(C(C1OC(=O)C)OC(=O)C)COC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C79H74O16/c1-54(80)88-70-68(51-85-77(59-33-15-6-16-34-59,60-35-17-7-18-36-60)61-37-19-8-20-38-61)93-75(73(91-57(4)83)72(70)90-56(3)82)95-76(53-87-79(65-45-27-12-28-46-65,66-47-29-13-30-48-66)67-49-31-14-32-50-67)74(92-58(5)84)71(89-55(2)81)69(94-76)52-86-78(62-39-21-9-22-40-62,63-41-23-10-24-42-63)64-43-25-11-26-44-64/h6-50,68-75H,51-53H2,1-5H3/t68?,69?,70-,71?,72?,73?,74?,75-,76?/m1/s1
• InChIKey: HTALDDHWVSSMEO-YOFHGJLGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(acetyloxy)-2,5-bis[(triphenylmethoxy)methyl]-5-{[(2R,5R)-3,4,5-tris(acetyloxy)-6-[(triphenylmethoxy)methyl]oxan-2-yl]oxy}oxolan-3-yl acetate
• IUPAC Traditional name: 4-(acetyloxy)-2,5-bis[(triphenylmethoxy)methyl]-5-{[(2R,5R)-3,4,5-tris(acetyloxy)-6-[(triphenylmethoxy)methyl]oxan-2-yl]oxy}oxolan-3-yl acetate

Database IDs

• PubChem SID: 164239711
• PubChem CID: 16395798

CALCULATED PROPERTIES

• H Acceptors: 11
• H Donor: 0
• LogD (pH = 5.5): 15.077037
• LogD (pH = 7.4): 15.077037
• Log P: 15.077037
• Molar Refractivity: 353.9358 cm^3
• Polarizability: 139.59134 Å^3
• Polar Surface Area: 186.88 Å^2
• Rotatable Bonds: 30
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds